N-{[(3S,4S)-1-(5-ethyl-1,3-oxazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl}cyclohexanecarboxamide

• ChemBase编号: 477614
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c1(C(=O)N2C[C@H]([C@H](CNC(=O)C3CCCCC3)CC2)O)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CC[C@H]([C@@H](C1)O)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C19H29N3O4/c1-2-16-17(21-12-26-16)19(25)22-9-8-14(15(23)11-22)10-20-18(24)13-6-4-3-5-7-13/h12-15,23H,2-11H2,1H3,(H,20,24)/t14-,15+/m0/s1
• InChIKey: WXQFPCSCKZMULF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-1-(5-ethyl-1,3-oxazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl}cyclohexanecarboxamide
• IUPAC传统名: N-{[(3S,4S)-1-(5-ethyl-1,3-oxazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl}cyclohexanecarboxamide
• 别名: N-({(3S*,4S*)-1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-3-hydroxypiperidin-4-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.411696
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8918436
• LogD (pH = 7.4): 0.8918441
• Log P: 0.89184415
• 摩尔折射率: 97.0494 cm^3
• 极化性: 37.13768 Å^3
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.83
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 5